3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C48H64N4O7 — CID 163143219

About 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163143219) has the molecular formula C48H64N4O7 and a molecular weight of 809.06 g/mol. Its IUPAC name is 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163143219
• Molecular Formula: C48H64N4O7
• Molecular Weight: 809.06 g/mol
• Exact Mass: 808.48
• IUPAC Name: 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCC(O)CCc1cc(N)ncc1CC1=CCN=C1)C#CC1(CCC(CC(CCCO)C3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C48H64N4O7/c1-59-44-23-35-7-11-45(57)48(15-12-30(21-46(48)58)19-33(3-2-18-53)38-22-36-6-10-40(55)25-42(36)51-28-38)16-13-32(41(35)26-43(44)56)4-8-39(54)9-5-34-24-47(49)52-29-37(34)20-31-14-17-50-27-31/h14,23-24,26-27,29-30,32-33,36,38-39,42,46,51,53-54,56,58H,2-12,15,17-22,25,28H2,1H3,(H2,49,52)
• InChIKey: KOJIUNLCGGZXQB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 187.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	809.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163143219) is 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCC(O)CCc1cc(N)ncc1CC1=CCN=C1)C#CC1(CCC(CC(CCCO)C3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2.

What is the InChIKey of 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is KOJIUNLCGGZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N4O7/c1-59-44-23-35-7-11-45(57)48(15-12-30(21-46(48)58)19-33(3-2-18-53)38-22-36-6-10-40(55)25-42(36)51-28-38)16-13-32(41(35)26-43(44)56)4-8-39(54)9-5-34-24-47(49)52-29-37(34)20-31-14-17-50-27-31/h14,23-24,26-27,29-30,32-33,36,38-39,42,46,51,53-54,56,58H,2-12,15,17-22,25,28H2,1H3,(H2,49,52).

What are the key properties of 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 809.06 g/mol, XLogP of 5.58, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[11-[5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-5-hydroxypentan-2-yl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163143219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).